| EPSRC Reference: |
GR/N24407/01 |
| Title: |
GAS-PHASE STRUCTURES OF LARGE MOLECULES BY DYNAMIC INTERACTION OF THEORY AND EXPERIMENTAL DATA |
| Principal Investigator: |
Rankin, Professor D |
| Other Investigators: |
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| Department: |
Sch of Chemistry |
| Organisation: |
University of Edinburgh |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2000 |
Ends: |
31 March 2004 |
Value (£): |
170,715
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Summary on Grant Application Form |
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A method will be developed which will allow the determination of gas-phase molecular structures for larger and more complex molecules than ever before. This method will make use of electron diffraction data, which provides information primarily about the heaviest atoms and their neighbours. Such atoms often lie at the core of the molecule, and accurate structure determination for such cores is vitally important. Complementing the experimental data, theoretical methods, less appropriate for the core geometry, will provide structural data for peripheral atoms, often in alkyl groups. The new method will involve repeated, dynamic transfer of information between the diffraction refinement program and the theoretical, structure-optimising program.Initially, molecule mechanics will be the theoretical method, but extension to higher-level methods will be introduced later. Differential methods will allow high-level theory to be used without excessive computational cost.Applications will be made specifically to sterically crowded organo-silicon compounds and to transition metal complexes, but the technique will be applicable to all large, volatile molecules, many of which are beyond the scope of prsent methodology.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.ed.ac.uk |